Germanium Basis-Sets:
232 3 DURAND 0 1 2 4.0 1.0 1.223024 -0.271876 -0.050750 0.253814 0.646354 0.524692 0 1 1 0.0 1.0 0.09 1.0 1.0 0 3 1 0.0 1.0 0.45 1.0 M. Causa', R. Dovesi and C. Roetti, ``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'', Phys. Rev. B 43, 11937-11943 (1991).
32 7 0 0 9 2.0 0.9352 2233310.0 0.0000395 313044.0 0.000348 64056.8 0.00219 15552.0 0.0114 4344.31 0.0483 1368.86 0.159 484.106 0.3535 187.139 0.4229 74.8445 0.1494 0 1 7 8.0 0.9278 5165.19 -0.000434 0.00103 1175.7 -0.00789 0.00978 351.419 -0.0664 0.0583 121.338 -0.1465 0.2199 46.9314 0.2643 0.4445 19.7761 0.737 0.394 8.3635 0.2365 0.093 0 1 6 8.0 0.9189 97.5662 0.00473 -0.017 34.994 -0.0706 -0.0736 15.0609 -0.3186 0.1458 6.3274 0.2932 0.9938 2.6735 0.9281 1.2549 1.1047 0.2879 0.4207 0 3 6 10.0 1.0 195.459 0.00478 57.3182 0.0379 20.7748 0.1536 8.1369 0.3857 2.9767 0.5762 0.9404 0.34236 0 3 1 0.0 1.0 0.5582 1.0 0 1 3 4.0 1.0 2.95668 -0.04577 -0.161747 1.08723 -0.322189 1.89298 0.611098 0.298642 -5.99368 0 1 1 0.0 1.0 0.1486 1.0 1.0 E. Ruiz, M. Llunell, P. Alemany, "Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets", J. Solid State Chem. 176, 400-411 (2003).
232 4 INPUT 4. 0 1 1 1 1 0 4.815409 149.246579 0 4.169515 132.844335 0 0.591958 1.346154 0 1.791770 -7.044223 0 0 0 3 2. 1 3.231253 0.222180 1.947545 -0.506616 0.232320 0.708845 0 0 1 0. 1 0.12 1.0 0 2 3 0. 1 1.227805 0.223950 0.756856 -0.229134 0.204347 -0.576414 0 3 1 0. 1 0.4 1.0 used for GeF2 in: K. Doll and M. Jansen, Ab Initio Energy Landscape of GeF2 : A System Featuring Lone Pair Structure Candidates Angew. Chem. Int. Ed. 50, 4627-4632 (2011) based on the pseudopotential and basis set from: A. Bergner, M. Dolg, W. K"uchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431
32 15 0 0 8 2.0 1.0 466115.00592 0.0002248726466 69875.420762 0.0017435426729 15903.276716 0.0090691482206 4501.8233453 0.0369061746850 1466.0570924 0.1205016790700 527.07841728 0.2874864170300 205.00395074 0.4162232188500 81.251596065 0.2239784569500 0 0 4 2.0 1.0 505.74661282 -0.0251846092910 156.96593744 -0.1189892972100 25.761448176 0.5493013587000 11.106654687 0.5293930912900 0 0 2 2.0 1.0 17.272059104 -0.2285459572800 2.9438289048 0.6837793031700 0 0 1 2.0 1.0 1.2786569600 1.0000000000000 0 0 1 0.0 1.0 0.3368300500 1.0000000000000 0 0 1 0.0 1.0 0.16841502500 1.0000000000000 0 2 6 6.0 1.0 2633.9346241 0.0022143925310 624.00161628 0.0181408991410 200.58528404 0.0866321849220 75.097081525 0.2564902059200 30.214388474 0.4265861126200 12.440087567 0.2620052731300 0 2 3 6.0 1.0 45.981316002 -0.0203217676780 6.9945654416 0.3201374452700 2.9686001327 0.5905101455500 0 2 1 2.0 1.0 1.2044364000 1.0000000000000 0 2 1 0.0 1.0 0.4237841000 1.0000000000000 0 2 1 0.0 1.0 0.2118920500 1.0000000000000 0 3 5 10.0 1.0 119.44887581 0.0105865445210 35.062915293 0.0696012809450 12.636924529 0.2280703528700 4.8888672922 0.4030106722000 1.8453195392 0.4130484701500 0 3 1 0.0 1.0 1.9531065900 1.0000000000000 0 3 1 0.0 1.0 0.6401807200 1.0000000000000 0 3 1 0.0 1.0 0.1305796200 1.0000000000000 M. F. Peintinger, D. Vilela Oliveira, and T. Bredow "Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations", Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153
Ge_9-7631(511d)G_baranek_2013_GeTiO3
32 8
0 0 9 2.0 0.9352
2233310.0 0.0000395
313044.0 0.000348
64056.8 0.00219
15552.0 0.0114
4344.31 0.0483
1368.86 0.159
484.106 0.3535
187.139 0.4229
74.8445 0.1494
0 1 7 8.0 0.9278
5165.19 -0.000434 0.00103
1175.7 -0.00789 0.00978
351.419 -0.0664 0.0583
121.338 -0.1465 0.2199
46.9314 0.2643 0.4445
19.7761 0.737 0.394
8.3635 0.2365 0.093
0 1 6 8.0 0.9189
97.5662 0.00473 -0.017
34.994 -0.0706 -0.0736
15.0609 -0.3186 0.1458
6.3274 0.2932 0.9938
2.6735 0.9281 1.2549
1.1047 0.2879 0.4207
0 3 5 10.0 1.0
195.459 0.00478
57.3182 0.0379
20.7748 0.1536
8.1369 0.3857
2.9767 0.5762
0 3 1 0. 1.
1.021787 1.
0 3 1 0.0 1.0
0.379143 1.0
0 1 3 4.0 1.0
3.001322 -0.047568 -0.161673
1.113890 -0.345527 1.893154
0.600035 0.274902 -5.993628
0 1 1 0.0 1.0
0.190484 1.0 1.0
Developed for GeTiO3
G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)
232 9 INPUT 22. 0 2 4 6 2 0 27.242225 370.236090 0 7.467948 9.214629 0 45.567991 99.135034 0 45.517505 198.271454 0 18.245769 28.388121 0 17.651078 56.803471 0 52.760598 -17.967085 0 53.136663 -26.815539 0 14.564079 -1.383893 0 12.631857 -2.072663 0 3.923042 0.080334 0 3.738774 0.238529 0 11.407378 -0.705680 0 18.429054 -2.475951 0 0 0 6 2 1 2611.74 0.000656 390.030 0.003595 34.2279 0.100126 15.1072 -0.434959 2.92774 0.735500 1.27159 0.458592 0 0 6 2 1 2611.74 -0.000201 390.030 -0.001176 34.2279 -0.029187 15.1072 0.134027 2.92774 -0.295806 1.27159 -0.308730 0 0 1 0 1 0.262497 1. 0 0 1 0 1 0.120000 1. 0 2 6 6 1 108.379 0.002678 22.6697 -0.080763 5.36897 0.398676 2.36025 0.523026 1.00458 0.198456 0.260840 0.007404 0 2 6 2 1 108.379 -0.000461 22.6697 0.016658 5.36897 -0.091791 2.36025 -0.148559 1.00458 0.000308 0.260840 0.538550 0 2 1 0 1 0.12000 1. 0 3 6 10 1 98.8248 0.013096 32.0078 0.081149 11.8456 0.243246 4.62772 0.401474 1.75844 0.402437 0.609192 0.178540 0 3 1 0 1 0.2425 1. For calculations with HF and hybrid functionals, it is strongly suggested to use: TOLINTEG 7 7 7 9 30 Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional. J. Chem. Phys. 2005, 123, 174101 Recently used: P. Pernot, B. Civalleri, D. Presti, A. Savin Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry J. Phys. Chem. A 119 (2015) 5288-5304
32 12 0 0 6 2 1 93889.836642 0.0014233976060 14097.497528 0.0109107956540 3207.5477309 0.0541837059430 905.76727269 0.1892282034900 295.11014693 0.3861284700100 101.84713141 0.3016405073600 0 0 3 2 1 196.56719662 -0.1111877094000 23.405292522 0.6461600736900 9.6839116702 0.4418890456800 0 0 3 2 1 17.269736544 -0.2302742137500 2.8964622160 0.7301716939800 1.2553621412 0.4619722225500 0 0 1 2 1 1.1396354400 1.0000000000000 0 0 1 0 1 0.2182833100 1.0000000000000 0 2 5 6 1 1259.2085995 0.0090115464252 297.15626382 0.0679868416890 94.353387522 0.2685385648800 34.176329677 0.5365964921900 12.816139615 0.3563351496100 0 2 3 6 1 6.8471029784 0.3390069311900 2.7717363939 0.5680936526400 1.1458418175 0.2724653988400 0 2 1 0 1 0.3917114300 1.0000000000000 0 2 1 2 1 0.1400040000 1.0000000000000 0 3 4 10 1 74.782168177 0.0257558602050 21.310849759 0.1453681613200 7.3464792363 0.3713420985900 2.5656271395 0.4800299843600 0 3 1 0 1 0.9421431900 1.0000000000000 0 3 1 0 1 0.2637066200 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
32 15 0 0 8 2.0 1.0 466115.00592 0.0002248726466 69875.420762 0.0017435426729 15903.276716 0.0090691482206 4501.8233453 0.0369061746850 1466.0570924 0.1205016790700 527.07841728 0.2874864170300 205.00395074 0.4162232188500 81.251596065 0.2239784569500 0 0 4 2.0 1.0 505.74661282 -0.0251846092910 156.96593744 -0.1189892972100 25.761448176 0.5493013587000 11.106654687 0.5293930912900 0 0 2 2.0 1.0 17.272059104 -0.2285459572800 2.9438289048 0.6837793031700 0 0 1 2.0 1.0 1.4786569600 1.0000000000000 0 0 1 0.0 1.0 0.4368300500 1.0000000000000 0 0 1 0.0 1.0 0.1684150250 1.0000000000000 0 2 6 6.0 1.0 2633.9346241 0.0022143925310 624.00161628 0.0181408991410 200.58528404 0.0866321849220 75.097081525 0.2564902059200 30.214388474 0.4265861126200 12.440087567 0.2620052731300 0 2 3 6.0 1.0 45.981316002 -0.0203217676780 6.9945654416 0.3201374452700 2.9686001327 0.5905101455500 0 2 1 2.0 1.0 1.2044364000 1.0000000000000 0 2 1 0.0 1.0 0.4237841000 1.0000000000000 0 2 1 0.0 1.0 0.1518920500 1.0000000000000 0 3 5 10.0 1.0 119.44887581 0.0105865445210 35.062915293 0.0696012809450 12.636924529 0.2280703528700 4.8888672922 0.4030106722000 1.8453195392 0.4130484701500 0 3 1 0.0 1.0 1.5531065900 1.0000000000000 0 3 1 0.0 1.0 0.6401807200 1.0000000000000 0 3 1 0.0 1.0 0.2805796200 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013